MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02436734

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1C(CC(=C)C1=O)(C)c1ccc(cc1)CCCC(OCC)=O

InChI:

InChI=1/C18H22O4/c1-4-21-16(19)7-5-6-14-8-10-15(11-9-14)18(3)12-13(2)17(20)22-18/h8-11H,2,4-7,12H2,1,3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0745 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.79795	SlogP: 3.60217	Reactive groups: 1

Topological Properties
Globularity: 0.0525842	Sterimol/B1: 3.75801	Sterimol/B2: 4.08142	Sterimol/B3: 4.36285
Sterimol/B4: 5.07884	Sterimol/L: 17.8667

Surface and Volume Properties
Accessible surface: 597.134	Positive charged surface: 379.185	Negative charged surface: 217.949	Volume: 305.375
Hydrophobic surface: 421.017	Hydrophilic surface: 176.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.